1-[(3-fluorophenyl)methyl]-4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine

• ChemBase ID: 633651
• Molecular Formular: C22H25FN4
• Molecular Mass: 364.4591032
• Monoisotopic Mass: 364.20632504
• SMILES: n1(nccc1)Cc1cc(CN2CCN(Cc3cc(F)ccc3)CC2)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H25FN4/c23-22-7-2-6-21(15-22)17-26-12-10-25(11-13-26)16-19-4-1-5-20(14-19)18-27-9-3-8-24-27/h1-9,14-15H,10-13,16-18H2
• InChIKey: NVVAKVYVTHXEON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-4-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperazine
• Synonyms: 1-(3-fluorobenzyl)-4-[3-(1H-pyrazol-1-ylmethyl)benzyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3203313
• LogD (pH = 7.4): 3.084086
• Log P: 3.7812705
• Molar Refractivity: 118.9958 cm^3
• Polarizability: 41.105923 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.07
• LOG S: -2.62
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6